From fc2ce662382ed1af3ba63454f3893676f8b351ce Mon Sep 17 00:00:00 2001 From: Alexander Hampel Date: Tue, 24 Nov 2020 16:03:32 -0500 Subject: [PATCH] corrections to additional h5 structure format --- doc/reference/h5structure.rst | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/doc/reference/h5structure.rst b/doc/reference/h5structure.rst index e38ec01d..215dd201 100644 --- a/doc/reference/h5structure.rst +++ b/doc/reference/h5structure.rst @@ -100,18 +100,18 @@ For the Vasp converter: ================= ====================================================================== ===================================================================================== Name Type Meaning ================= ====================================================================== ===================================================================================== -kpt_basis numpy.array.float, dim 3x3 Basis for the k-point mesh, reciprocal lattice vectors. -kpts numpy.array.float, dim n_k x 3 k-points given in reciprocal coordinates. -kpt_weights numpy.array.float, dim n_k Weights of the k-points for the k summation. +kpt_basis numpy.array.float, dim [3, 3] Basis for the k-point mesh, reciprocal lattice vectors. +kpts numpy.array.float, dim [n_k, 3] k-points given in reciprocal coordinates. +kpt_weights numpy.array.float, dim [n_k] Weights of the k-points for the k summation. proj_or_hk string Switch determining whether the Vasp converter is running in projection mode `proj`, or in Hamiltonian mode `hk`. In Hamiltonian mode, the hopping matrix is written in orbital basis, whereas in projection mode hopping is written in band basis. proj_mat_csc numpy.array.complex, Projection matrices from Bloch bands to Wannier orbitals for Hamiltonian based `hk` dim approach. No site index is given, since hk is written in orbital basis. The last to - [n_k,SP+1-SO, n_corr_shells x max(corr_shell['dim']), max(n_orbitals)] indices are a square matrix rotating from orbital to band space. -dft_fermi_weights numpy.array.float, dim n_k x 1 x max(n_orbitals) DFT fermi weights (occupations) of KS eigenstates for each k-point for calculation + [n_k, SP+1-SO, n_corr_shells, max(corr_shell['dim']), max(n_orbitals)] indices are a square matrix rotating from orbital to band space. +dft_fermi_weights numpy.array.float, dim [n_k, SP+1-SO, max(n_orbitals)] DFT fermi weights (occupations) of KS eigenstates for each k-point for calculation (stored in dft_misc_input) of density matrix correction. -band_window list of numpy.array.int , dim(SP+1-SO)x n_k x 2 Band windows as KS band indices in Vasp for each spin channel, and k-point. Needed for +band_window list of numpy.array.int , dim [n_k, 2] Band windows as KS band indices in Vasp for each spin channel, and k-point. Needed for (stored in dft_misc_input) writing out the GAMMA file. ================= ====================================================================== =====================================================================================